3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 61 0 1 0 0 0 0 0999 V2000
-1.2956 -1.6975 -3.2777 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4570 -1.4233 1.8583 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1458 2.9358 -3.5990 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0284 -5.3263 -0.4433 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7672 1.3075 1.3058 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1444 3.7819 0.2314 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3796 0.5774 0.8037 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4233 -0.5767 0.9674 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0280 -1.4793 -0.2468 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0147 0.0287 1.2625 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4691 0.7813 -0.6946 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8366 -0.4254 -1.3087 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3059 -2.1351 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2932 -1.4086 0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8597 -0.0704 1.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1236 1.0373 0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2403 1.9226 -1.4411 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9556 -0.5277 -2.6818 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5662 -3.4447 -0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4989 -2.0480 1.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2238 0.8168 2.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8088 -0.4944 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3676 1.8330 -2.8291 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7191 0.6182 -3.4440 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7824 -4.0505 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7427 -3.3572 0.6977 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3754 2.0647 1.8950 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8868 0.9323 -0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5370 1.2795 2.1551 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1220 -0.0317 0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3903 2.9873 1.6413 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9017 1.8548 -0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4861 0.8552 1.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1535 2.8823 0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6459 1.4950 1.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2609 -1.1215 1.9098 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7850 -2.2278 -0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9467 -0.0724 2.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0371 2.8566 -0.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1867 -3.9906 -0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4988 1.1476 2.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5811 -1.1818 -0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8087 0.5715 -4.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6808 -3.8485 0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7866 2.1582 2.8035 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7030 0.1555 -0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8152 1.9686 2.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8525 -0.3692 -0.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3272 -1.5631 -4.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2134 -2.0225 1.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5815 3.7856 2.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4863 1.7648 -1.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2750 2.6996 -4.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2574 -5.6546 -0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2867 0.9128 0.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5685 3.5590 -0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 49 1 0 0 0 0
2 20 1 0 0 0 0
2 50 1 0 0 0 0
3 23 1 0 0 0 0
3 53 1 0 0 0 0
4 25 1 0 0 0 0
4 54 1 0 0 0 0
5 33 1 0 0 0 0
5 55 1 0 0 0 0
6 34 1 0 0 0 0
6 56 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 35 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 36 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 37 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
10 38 1 0 0 0 0
11 12 2 0 0 0 0
11 17 1 0 0 0 0
12 18 1 0 0 0 0
13 14 2 0 0 0 0
13 19 1 0 0 0 0
14 20 1 0 0 0 0
15 21 2 0 0 0 0
15 22 1 0 0 0 0
16 27 2 0 0 0 0
16 28 1 0 0 0 0
17 23 2 0 0 0 0
17 39 1 0 0 0 0
18 24 2 0 0 0 0
19 25 2 0 0 0 0
19 40 1 0 0 0 0
20 26 2 0 0 0 0
21 29 1 0 0 0 0
21 41 1 0 0 0 0
22 30 2 0 0 0 0
22 42 1 0 0 0 0
23 24 1 0 0 0 0
24 43 1 0 0 0 0
25 26 1 0 0 0 0
26 44 1 0 0 0 0
27 31 1 0 0 0 0
27 45 1 0 0 0 0
28 32 2 0 0 0 0
28 46 1 0 0 0 0
29 33 2 0 0 0 0
29 47 1 0 0 0 0
30 33 1 0 0 0 0
30 48 1 0 0 0 0
31 34 2 0 0 0 0
31 51 1 0 0 0 0
32 34 1 0 0 0 0
32 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,8R,9S,16R)-8,16-bis(4-hydroxyphenyl)tetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10(15),11,13-hexaene-4,6,12,14-tetrol
4.2 InChl
InChI=1S/C28H22O6/c29-15-5-1-13(2-6-15)23-25-19(9-17(31)11-21(25)33)28-24(14-3-7-16(30)8-4-14)27(23)20-10-18(32)12-22(34)26(20)28/h1-12,23-24,27-34H/t23-,24-,27-,28+/m1/s1
4.3 InChlKey
LJHNYAXAPRDORG-CDORBJOZSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2C3C(C4=C(C2C5=C3C=C(C=C5O)O)C=C(C=C4O)O)C6=CC=C(C=C6)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1[C@@H]2[C@H]3[C@@H](C4=C([C@@H]2C5=C3C=C(C=C5O)O)C=C(C=C4O)O)C6=CC=C(C=C6)O)O
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
